3-[3-(3,4-dimethoxyphenyl)-1,2-oxazol-5-yl]butanal

C15H17NO4 — CID 22727348

IUPAC3-[3-(3,4-dimethoxyphenyl)-1,2-oxazol-5-yl]butanal
SMILESCOc1ccc(-c2cc(C(C)CC=O)on2)cc1OC
InChIInChI=1S/C15H17NO4/c1-10(6-7-17)14-9-12(16-20-14)11-4-5-13(18-2)15(8-11)19-3/h4-5,7-10H,6H2,1-3H3
InChIKeyCOUDYNUXUFASJU-UHFFFAOYSA-N
MW275.30 g/mol
LogP3.05
Rot. Bonds6

About 3-[3-(3,4-dimethoxyphenyl)-1,2-oxazol-5-yl]butanal

3-[3-(3,4-dimethoxyphenyl)-1,2-oxazol-5-yl]butanal (PubChem CID 22727348) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 3-[3-(3,4-dimethoxyphenyl)-1,2-oxazol-5-yl]butanal.

Molecular Properties

Compound Name3-[3-(3,4-dimethoxyphenyl)-1,2-oxazol-5-yl]butanal
PubChem CID22727348
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name3-[3-(3,4-dimethoxyphenyl)-1,2-oxazol-5-yl]butanal
SMILESCOc1ccc(-c2cc(C(C)CC=O)on2)cc1OC
InChIInChI=1S/C15H17NO4/c1-10(6-7-17)14-9-12(16-20-14)11-4-5-13(18-2)15(8-11)19-3/h4-5,7-10H,6H2,1-3H3
InChIKeyCOUDYNUXUFASJU-UHFFFAOYSA-N
XLogP3.05
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 3-[3-(3,4-dimethoxyphenyl)-1,2-oxazol-5-yl]butanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[3-(3,4-dimethoxyphenyl)-1,2-oxazol-5-yl]methoxy]-3-methoxybenzaldehyde
CID 12967874
1-[3-(3-chloro-4-methoxyphenyl)-1,2-oxazol-5-yl]propan-1-amine
CID 106223910
6-(3,4-dimethoxyphenyl)pyridazine-3-carbaldehyde
CID 82294072
1-[3-(3-cyclopentyloxy-4-methoxyphenyl)-1,2-oxazol-5-yl]ethanol
CID 118305351
3-(4-methoxy-3-propan-2-ylphenyl)-1,2-oxazole-5-carboxylic acid
CID 82371581
3-(3,4-dimethoxyphenyl)-1-methylpyrazole-5-carbaldehyde
CID 84761406
6-(3,4-dimethoxyphenyl)-2-methylpyridazin-3-one
CID 7659900
4-bromo-3,5-bis(3,4-dimethoxyphenyl)-1,2-oxazole
CID 19585869
3-(3-methoxy-4-propan-2-ylphenyl)-1,2-oxazol-5-amine
CID 117336518
3-(3,4-dimethoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-5-carboxamide
CID 46273326
3,5-dichloro-N-[3-(3,4-dimethoxyphenyl)-1,2-oxazol-5-yl]-4-methoxybenzamide
CID 35338112
3-(3-methoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117337507

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-dimethoxyphenyl)-1,2-oxazol-5-yl]butanal?
The IUPAC name of 3-[3-(3,4-dimethoxyphenyl)-1,2-oxazol-5-yl]butanal (CID 22727348) is 3-[3-(3,4-dimethoxyphenyl)-1,2-oxazol-5-yl]butanal.
What is the SMILES notation for 3-[3-(3,4-dimethoxyphenyl)-1,2-oxazol-5-yl]butanal?
The canonical SMILES for 3-[3-(3,4-dimethoxyphenyl)-1,2-oxazol-5-yl]butanal is COc1ccc(-c2cc(C(C)CC=O)on2)cc1OC.
What is the InChIKey of 3-[3-(3,4-dimethoxyphenyl)-1,2-oxazol-5-yl]butanal?
The InChIKey is COUDYNUXUFASJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-10(6-7-17)14-9-12(16-20-14)11-4-5-13(18-2)15(8-11)19-3/h4-5,7-10H,6H2,1-3H3.
What are the key properties of 3-[3-(3,4-dimethoxyphenyl)-1,2-oxazol-5-yl]butanal?
3-[3-(3,4-dimethoxyphenyl)-1,2-oxazol-5-yl]butanal has a molecular weight of 275.30 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-dimethoxyphenyl)-1,2-oxazol-5-yl]butanal is sourced from PubChem (CID 22727348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).